(1S,5R)-N-(furan-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 397659
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)NCc2occc2)[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)NCc1ccco1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-8-5-16(6-9-19)12-23-13-17-4-7-18(15-23)24(14-17)21(25)22-11-20-3-2-10-27-20/h2-3,5-6,8-10,17-18H,4,7,11-15H2,1H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: IDWIZSROYFKXRT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(furan-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(furan-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(2-furylmethyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.645946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6844569
• LogD (pH = 7.4): 1.0839766
• Log P: 2.0759218
• 摩尔折射率: 103.7835 cm^3
• 极化性: 40.13013 Å^3
• 极化表面积: 57.95 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: 2.51
• LOG S: -4.04
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5