2-cyclobutyl-N-[(3R,4S)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 828562
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1nn(c(n1)C)CCCN1C[C@@H]([C@@H](NC(=O)CC2CCC2)C1)C(C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)CCCn1nnnc1C)CC1CCC1
• InChI: InChI=1S/C18H32N6O/c1-13(2)16-11-23(8-5-9-24-14(3)20-21-22-24)12-17(16)19-18(25)10-15-6-4-7-15/h13,15-17H,4-12H2,1-3H3,(H,19,25)/t16-,17+/m1/s1
• InChIKey: AVMJEMMXVWRYCM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-[(3R,4S)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-cyclobutyl-N-[(3R,4S)-4-isopropyl-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-3-yl]acetamide
• 别名: 2-cyclobutyl-N-{(3R*,4S*)-4-isopropyl-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.624439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0910466
• LogD (pH = 7.4): -0.5370554
• Log P: 1.148323
• 摩尔折射率: 110.9613 cm^3
• 极化性: 37.82882 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.96
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8