(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 637512
• 分子式: C27H32N2O4S
• 平均质量: 480.61898
• 单一同位素质量: 480.20827851
• SMILES: N1([C@@H]2[C@@H](CN(Cc3sc4c(c3)cccc4)CC2)CCC1=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C(=O)CC[C@H]3[C@@H]2CCN(C3)Cc2cc3c(s2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C27H32N2O4S/c1-31-23-12-18(13-24(32-2)27(23)33-3)15-29-22-10-11-28(16-20(22)8-9-26(29)30)17-21-14-19-6-4-5-7-25(19)34-21/h4-7,12-14,20,22H,8-11,15-17H2,1-3H3/t20-,22+/m1/s1
• InChIKey: DDJHRQGYIZRHOS-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)-1-(3,4,5-trimethoxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3708254
• LogD (pH = 7.4): 1.7922086
• Log P: 3.6998315
• 摩尔折射率: 134.0895 cm^3
• 极化性: 53.329998 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.99
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4