1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 395585
• 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)c1cc(O)ccc1)N1CCC2CC1)C(=O)CN1CCOCC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c25-17-3-1-2-16(12-17)18-13-24(19(26)14-22-8-10-27-11-9-22)20-15-4-6-23(7-5-15)21(18)20/h1-3,12,15,18,20-21,25H,4-11,13-14H2/t18-,20+,21+/m0/s1
• InChIKey: OBEJSWGGKBLSRD-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(morpholin-4-yl)ethanone
• 别名: 3-[(3R*,3aR*,7aR*)-1-(morpholin-4-ylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.464047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9788059
• LogD (pH = 7.4): -0.020138908
• Log P: 0.5455271
• 摩尔折射率: 103.792 cm^3
• 极化性: 40.59568 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.56
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3