(1R,5R)-N,N-dimethyl-6-[3-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 706438
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-15-7-10-20(28-15)17-5-4-6-18(11-17)21(26)25-13-16-8-9-19(25)14-24(12-16)22(27)23(2)3/h4-7,10-11,16,19H,8-9,12-14H2,1-3H3/t16-,19+/m0/s1
• InChIKey: VPJVXTNDXVJDHU-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(5-methyl-2-furyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9361776
• LogD (pH = 7.4): 1.9361782
• Log P: 1.9361782
• 摩尔折射率: 108.2194 cm^3
• 极化性: 42.039547 Å^3
• 极化表面积: 57.0 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: 0
• Log P: 2.53
• LOG S: -4.14
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 2