N-[(2R,3R)-2-(2-methoxyethoxy)-1'-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 359157
• 分子式: C29H42N2O3
• 平均质量: 466.65538
• 单一同位素质量: 466.31954321
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)CC1=CC[C@H](CC1)C(=C)C)cccc2
• InChI: InChI=1S/C29H42N2O3/c1-5-26(32)30-27-24-8-6-7-9-25(24)29(28(27)34-19-18-33-4)14-16-31(17-15-29)20-22-10-12-23(13-11-22)21(2)3/h6-10,23,27-28H,2,5,11-20H2,1,3-4H3,(H,30,32)/t23-,27-,28+/m1/s1
• InChIKey: MICIKLJPOPECBG-QPVYNBJUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R,3R)-1'-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.468596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8263862
• LogD (pH = 7.4): 2.2969534
• Log P: 4.1275644
• 摩尔折射率: 138.7274 cm^3
• 极化性: 54.140057 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -5.57
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7