9-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 762474
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1n(cc(c1)C(=O)C)C)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C20H29N3O2/c1-15(24)16-11-18(21(2)12-16)13-22-9-7-20(8-10-22)6-5-19(25)23(14-20)17-3-4-17/h11-12,17H,3-10,13-14H2,1-2H3
• InChIKey: SSMCLFKLCCCFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0384585
• LogD (pH = 7.4): 0.635092
• Log P: 1.0459592
• 摩尔折射率: 98.9098 cm^3
• 极化性: 38.02245 Å^3
• 极化表面积: 45.55 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: 0.76
• LOG S: -2.35
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4