methyl (2S)-1-[9-methoxy-7-oxo-3-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 552145
• 分子式: C22H27N3O5S
• 平均质量: 445.53188
• 单一同位素质量: 445.16714198
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1sccc1)CC2)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C22H27N3O5S/c1-29-18-13-19(26)24-11-10-23(14-15-5-4-12-31-15)9-7-16(24)20(18)21(27)25-8-3-6-17(25)22(28)30-2/h4-5,12-13,17H,3,6-11,14H2,1-2H3/t17-/m0/s1
• InChIKey: CHVHFCOSGRSQJB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[9-methoxy-7-oxo-3-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[9-methoxy-7-oxo-3-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[9-methoxy-7-oxo-3-(2-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl]carbonyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.328923
• LogD (pH = 7.4): 0.30786592
• Log P: 0.66114485
• 摩尔折射率: 118.8288 cm^3
• 极化性: 44.935577 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.42
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4