2-(1,7-dimethyl-1H-indole-2-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 480823
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C22H29N3O2/c1-4-11-24-12-6-9-22(21(24)27)10-13-25(15-22)20(26)18-14-17-8-5-7-16(2)19(17)23(18)3/h5,7-8,14H,4,6,9-13,15H2,1-3H3
• InChIKey: IXDZBBDXNRQMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,7-dimethyl-1H-indole-2-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1,7-dimethylindole-2-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8583374
• LogD (pH = 7.4): 2.858338
• Log P: 2.858338
• 摩尔折射率: 107.7172 cm^3
• 极化性: 41.90693 Å^3
• 极化表面积: 45.55 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: 1.98
• LOG S: -3.57
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3