1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 614948
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CCn2cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCn1cccc1
• InChI: InChI=1S/C22H29N3O2/c1-27-21-8-5-18(6-9-21)14-24-15-19-4-7-20(17-24)25(16-19)22(26)10-13-23-11-2-3-12-23/h2-3,5-6,8-9,11-12,19-20H,4,7,10,13-17H2,1H3/t19-,20+/m0/s1
• InChIKey: KKWURYPFXKNIJJ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyrrol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[3-(1H-pyrrol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16899666
• LogD (pH = 7.4): 1.5967865
• Log P: 2.616219
• 摩尔折射率: 107.0604 cm^3
• 极化性: 41.68179 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6