1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(1H-indol-3-yl)ethan-1-one

• ChemBase编号: 383212
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H30N4O/c1-23-12-8-21(9-13-23)16-25(11-5-10-24(21)2)20(26)14-17-15-22-19-7-4-3-6-18(17)19/h3-4,6-7,15,22H,5,8-14,16H2,1-2H3
• InChIKey: WPQWAHCYVHHVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(1H-indol-3-yl)ethanone
• 别名: 11-(1H-indol-3-ylacetyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4541376
• LogD (pH = 7.4): -0.80673
• Log P: 1.2078198
• 摩尔折射率: 106.3239 cm^3
• 极化性: 42.311874 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.0
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 2