N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 853368
• 分子式: C18H33N7O2
• 平均质量: 379.50032
• 单一同位素质量: 379.26957333
• SMILES: c1(n(nnn1)CCCC(=O)N[C@@H]1[C@H](CN(C1)C)OC)CN1CCC(CC1)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)CCCn1nnnc1CN1CCC(CC1)C)C
• InChI: InChI=1S/C18H33N7O2/c1-14-6-9-24(10-7-14)13-17-20-21-22-25(17)8-4-5-18(26)19-15-11-23(2)12-16(15)27-3/h14-16H,4-13H2,1-3H3,(H,19,26)/t15-,16-/m0/s1
• InChIKey: YEICFKXTMNJABR-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.687288
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.810355
• LogD (pH = 7.4): -0.7833887
• Log P: -0.15527093
• 摩尔折射率: 116.7868 cm^3
• 极化性: 40.2263 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.17
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 8