N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 563683
• 分子式: C20H37N7O2
• 平均质量: 407.55348
• 单一同位素质量: 407.30087346
• SMILES: c1(n(nnn1)CCCC(=O)N(CC1CN(CC(C)C)CC1)C)CN1CCOCC1
• Canonical SMILES: CC(CN1CCC(C1)CN(C(=O)CCCn1nnnc1CN1CCOCC1)C)C
• InChI: InChI=1S/C20H37N7O2/c1-17(2)13-26-8-6-18(15-26)14-24(3)20(28)5-4-7-27-19(21-22-23-27)16-25-9-11-29-12-10-25/h17-18H,4-16H2,1-3H3
• InChIKey: MSQLNIMXDLLTDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-N-methyl-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.3781056
• LogD (pH = 7.4): -2.3525543
• Log P: 0.121539354
• 摩尔折射率: 126.9469 cm^3
• 极化性: 43.89826 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.35
• LOG S: 0.17
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 9