9-(2-methyl-1H-pyrrole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 464536
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)c([nH]cc1)C
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C20H29N3O3/c1-15-17(5-9-21-15)19(25)22-10-7-20(8-11-22)6-4-18(24)23(14-20)13-16-3-2-12-26-16/h5,9,16,21H,2-4,6-8,10-14H2,1H3
• InChIKey: ZFQWEOSWTIGMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methyl-1H-pyrrole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methyl-1H-pyrrole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-2-(tetrahydro-2-furanylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.022334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8538157
• LogD (pH = 7.4): 0.85381603
• Log P: 0.85381603
• 摩尔折射率: 100.2551 cm^3
• 极化性: 38.15612 Å^3
• 极化表面积: 65.64 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: 3
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.81
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3