2-[(cyclopropylmethyl)sulfanyl]-1-[(3S,4S)-3-hydroxy-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 565728
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: N1(C[C@@H]([C@H](C1)O)N(Cc1nc(c[nH]1)C)C)C(=O)CSCC1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)CSCC1CC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C16H26N4O2S/c1-11-5-17-15(18-11)8-19(2)13-6-20(7-14(13)21)16(22)10-23-9-12-3-4-12/h5,12-14,21H,3-4,6-10H2,1-2H3,(H,17,18)/t13-,14-/m0/s1
• InChIKey: OILNTRKNCHHBDL-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[(3S,4S)-3-hydroxy-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[(3S,4S)-3-hydroxy-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-{[(cyclopropylmethyl)thio]acetyl}-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.780127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1617061
• LogD (pH = 7.4): -0.2512648
• Log P: -0.20547083
• 摩尔折射率: 91.8994 cm^3
• 极化性: 35.983486 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7
• 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: -3.13
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7