2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 819325
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(N2CC3(CN(C(=O)CC3)CC3CC3)CCC2)nccc1)C(=O)N(C)C
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C21H30N4O2/c1-23(2)20(27)17-5-3-11-22-19(17)24-12-4-9-21(14-24)10-8-18(26)25(15-21)13-16-6-7-16/h3,5,11,16H,4,6-10,12-15H2,1-2H3
• InChIKey: IIBRPBCDXFANPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4347614
• LogD (pH = 7.4): 1.5749527
• Log P: 1.5770953
• 摩尔折射率: 106.4651 cm^3
• 极化性: 40.058205 Å^3
• 极化表面积: 56.75 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: 0.47
• LOG S: -2.3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4