(4aS,8aR)-6-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 856810
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H29N3O2/c1-15-17-5-3-4-6-19(17)26-20(15)14-23-11-9-18-16(13-23)7-8-21(25)24(18)12-10-22-2/h3-6,16,18,22H,7-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: YTKXBHQPXYMACL-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-methyl-1-benzofuran-2-yl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1-benzofuran-2-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.809195
• LogD (pH = 7.4): -2.2799032
• Log P: 1.6680504
• 摩尔折射率: 103.4473 cm^3
• 极化性: 41.384354 Å^3
• 极化表面积: 48.72 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: 1
• Log P: 2.42
• LOG S: -3.86
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5