9-(4-methyl-1H-pyrrole-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 865713
• 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)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C20H29N3O3/c1-15-11-17(21-12-15)19(25)22-8-6-20(7-9-22)5-4-18(24)23(14-20)13-16-3-2-10-26-16/h11-12,16,21H,2-10,13-14H2,1H3
• InChIKey: YYGSHKOJWFSLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methyl-1H-pyrrole-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-methyl-1H-pyrrole-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-2-(tetrahydro-2-furanylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.741105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0876769
• LogD (pH = 7.4): 1.0876772
• Log P: 1.0876772
• 摩尔折射率: 100.0241 cm^3
• 极化性: 38.155926 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: -0.74
• LOG S: -2.5
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3