N-[(8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxane-4-carboxamide

• ChemBase编号: 352186
• 分子式: C25H40N2O3
• 平均质量: 416.5967
• 单一同位素质量: 416.30389315
• SMILES: C(=O)(NCC1OC2(CCN(CC3=CC[C@@H](C(=C)C)CC3)CC2)CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NCC1CCC2(O1)CCN(CC2)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C25H40N2O3/c1-19(2)21-5-3-20(4-6-21)18-27-13-11-25(12-14-27)10-7-23(30-25)17-26-24(28)22-8-15-29-16-9-22/h3,21-23H,1,4-18H2,2H3,(H,26,28)/t21-,23?/m1/s1
• InChIKey: JTXBUNKAQLIIHS-FKHAVUOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxane-4-carboxamide
• IUPAC传统名: N-[(8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxane-4-carboxamide
• 别名: N-[(8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.645354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59702605
• LogD (pH = 7.4): 1.1027448
• Log P: 2.441176
• 摩尔折射率: 121.7024 cm^3
• 极化性: 47.495174 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.05
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6