2-cyclopropyl-8-[(1-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 443147
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc3c(n(cc3)C)cc1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C22H29N3O/c1-23-12-8-18-13-17(3-6-20(18)23)14-24-11-2-9-22(15-24)10-7-21(26)25(16-22)19-4-5-19/h3,6,8,12-13,19H,2,4-5,7,9-11,14-16H2,1H3
• InChIKey: HBODVVCZDDXNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(1-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(1-methylindol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(1-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.45945984
• LogD (pH = 7.4): 1.1324245
• Log P: 2.7430959
• 摩尔折射率: 104.8032 cm^3
• 极化性: 41.81298 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.13
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3