2-cyclopentyl-N-[(2R,3R)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 388345
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCCOC)NC(=O)CC1CCCC1
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC2CCCC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H34N2O3/c1-27-14-15-28-22-21(25-20(26)16-17-6-2-3-7-17)18-8-4-5-9-19(18)23(22)10-12-24-13-11-23/h4-5,8-9,17,21-22,24H,2-3,6-7,10-16H2,1H3,(H,25,26)/t21-,22+/m1/s1
• InChIKey: YESFWBCGHGSCPW-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[(2R,3R)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[(2R,3R)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: 2-cyclopentyl-N-[(2R*,3R*)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.575235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7752608
• LogD (pH = 7.4): -0.07520585
• Log P: 2.443897
• 摩尔折射率: 109.9884 cm^3
• 极化性: 43.560017 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.67
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7