7-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]sulfonyl}-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase编号: 436598
• 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]2[C@H](C1)CCN2C)c1cc2NC(=O)CCSc2cc1
• Canonical SMILES: O=C1CCSc2c(N1)cc(cc2)S(=O)(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C16H21N3O3S2/c1-18-6-4-11-9-19(10-14(11)18)24(21,22)12-2-3-15-13(8-12)17-16(20)5-7-23-15/h2-3,8,11,14H,4-7,9-10H2,1H3,(H,17,20)/t11-,14+/m0/s1
• InChIKey: QXOKBJCKLSCREW-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]sulfonyl}-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC传统名: 7-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-ylsulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
• 别名: 7-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]sulfonyl}-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

理论计算性质

JChem

• Acid pKa: 12.751782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.385059
• LogD (pH = 7.4): 0.28863257
• Log P: 0.6997571
• 摩尔折射率: 97.0912 cm^3
• 极化性: 37.636623 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.48
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1