N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 368357
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC[C@H]1NC[C@H](C1)F)c2)N1CCOCC1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H24FN5O2/c1-23-16-3-2-12(17(25)21-11-14-9-13(19)10-20-14)8-15(16)22-18(23)24-4-6-26-7-5-24/h2-3,8,13-14,20H,4-7,9-11H2,1H3,(H,21,25)/t13-,14-/m0/s1
• InChIKey: SMHXHOWYSGCALH-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.652943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.18454
• LogD (pH = 7.4): -0.510123
• Log P: 0.9758451
• 摩尔折射率: 96.3781 cm^3
• 极化性: 37.417683 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4