1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one

• ChemBase编号: 343818
• 分子式: C27H30N2O3S
• 平均质量: 462.6037
• 单一同位素质量: 462.19771383
• SMILES: N1([C@@H]2[C@@H](CN(Cc3sc4c(c3)cccc4)CC2)CCC1)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)Cc1cc2c(s1)cccc2)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H30N2O3S/c30-27(10-8-19-7-9-24-25(14-19)32-18-31-24)29-12-3-5-21-16-28(13-11-23(21)29)17-22-15-20-4-1-2-6-26(20)33-22/h1-2,4,6-7,9,14-15,21,23H,3,5,8,10-13,16-18H2/t21-,23+/m1/s1
• InChIKey: KQUIIMCTWUPQNF-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-octahydro-1,6-naphthyridin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• 别名: (4aR*,8aS*)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(1-benzothien-2-ylmethyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2034158
• LogD (pH = 7.4): 2.6307714
• Log P: 4.529309
• 摩尔折射率: 129.8228 cm^3
• 极化性: 51.92747 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.47
• LOG S: -2.4
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5