(4aR,8aR)-7-(1-benzothiophen-2-ylmethyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 649661
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1sc2c(c1)cccc2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cc2c(s1)cccc2)O)N(C)C
• InChI: InChI=1S/C20H27N3O2S/c1-21(2)19(24)23-10-8-20(25)7-9-22(12-16(20)13-23)14-17-11-15-5-3-4-6-18(15)26-17/h3-6,11,16,25H,7-10,12-14H2,1-2H3/t16-,20-/m1/s1
• InChIKey: ANWVRONGLSGMOT-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(1-benzothiophen-2-ylmethyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-(1-benzothiophen-2-ylmethyl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-(1-benzothien-2-ylmethyl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7281406
• LogD (pH = 7.4): -0.08191285
• Log P: 1.4065415
• 摩尔折射率: 104.6876 cm^3
• 极化性: 41.620724 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.75
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2