7-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl}-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase编号: 623862
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1cc2NC(=O)CCSc2cc1
• Canonical SMILES: O=C1CCSc2c(N1)cc(cc2)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H21N3O3S2/c17-13-9-19(8-12(13)10-1-2-10)24(21,22)11-3-4-15-14(7-11)18-16(20)5-6-23-15/h3-4,7,10,12-13H,1-2,5-6,8-9,17H2,(H,18,20)/t12-,13+/m1/s1
• InChIKey: LGYHROWKXHJAQZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl}-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC传统名: 7-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-ylsulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
• 别名: 7-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl}-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

理论计算性质

JChem

• Acid pKa: 12.751965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3500152
• LogD (pH = 7.4): -1.3231533
• Log P: 0.6255235
• 摩尔折射率: 96.1009 cm^3
• 极化性: 37.636623 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.43
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2