2-(3-{[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 355987
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(OCC(=O)O)ccc2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1)OCC(=O)O
• InChI: InChI=1S/C20H29N3O4/c1-21-8-10-23-18-7-9-22(13-16(18)5-6-19(23)24)12-15-3-2-4-17(11-15)27-14-20(25)26/h2-4,11,16,18,21H,5-10,12-14H2,1H3,(H,25,26)/t16-,18+/m0/s1
• InChIKey: NOVUTFVLHQPLOK-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 3-{[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]methyl}phenoxyacetic acid
• 别名: (3-{[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3022437
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.078567
• LogD (pH = 7.4): -3.3622408
• Log P: -2.3151486
• 摩尔折射率: 102.2353 cm^3
• 极化性: 40.11249 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.48
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8