9-(cyclopropylmethyl)-1-methyl-4-(1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 365787
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)c2[nH]ccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C19H28N4O2/c1-21-11-12-23(18(25)16-3-2-9-20-16)14-19(21)7-6-17(24)22(10-8-19)13-15-4-5-15/h2-3,9,15,20H,4-8,10-14H2,1H3
• InChIKey: XPVQNHMXXIHBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(1H-pyrrol-2-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.756313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6909045
• LogD (pH = 7.4): -0.009835146
• Log P: 0.4148577
• 摩尔折射率: 97.169 cm^3
• 极化性: 37.21302 Å^3
• 极化表面积: 59.65 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: -0.23
• LOG S: -2.83
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3