N-{3-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl}acetamide

• ChemBase编号: 676125
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCNC(=O)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCNC(=O)C
• InChI: InChI=1S/C21H29N3O3/c1-14(25)22-10-7-19(26)24-13-18(15-3-5-17(27-2)6-4-15)21-20(24)16-8-11-23(21)12-9-16/h3-6,16,18,20-21H,7-13H2,1-2H3,(H,22,25)/t18-,20+,21+/m0/s1
• InChIKey: DBGRTQZDAINEMY-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-oxopropyl}acetamide
• IUPAC传统名: N-{3-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-oxopropyl}acetamide
• 别名: N-{3-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-3-oxopropyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.781706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3793933
• LogD (pH = 7.4): -0.60705715
• Log P: 0.32810044
• 摩尔折射率: 103.2737 cm^3
• 极化性: 40.38781 Å^3
• 极化表面积: 61.88 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: 1.2
• LOG S: -2.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5