9-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 334859
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: N1(C(=O)CCC2(C1)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H35N3O/c1-24(2)20-7-6-19(22(24)15-20)16-27-13-10-25(11-14-27)9-8-23(29)28(18-25)17-21-5-3-4-12-26-21/h3-6,12,20,22H,7-11,13-18H2,1-2H3/t20-,22-/m0/s1
• InChIKey: MACZEYZLSODKPU-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.71731985
• LogD (pH = 7.4): 0.5287814
• Log P: 2.7024527
• 摩尔折射率: 117.3194 cm^3
• 极化性: 45.851032 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4