6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1,3-benzoxazole

• ChemBase编号: 850313
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1oc2c(n1)ccc(c2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H25N3O2/c1-13-21-18-7-5-16(8-19(18)25-13)20(24)23-11-15-4-6-17(12-23)22(10-15)9-14-2-3-14/h5,7-8,14-15,17H,2-4,6,9-12H2,1H3/t15-,17-/m1/s1
• InChIKey: YWAJMDQYSSWHOP-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1,3-benzoxazole
• IUPAC传统名: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1,3-benzoxazole
• 别名: 6-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methyl-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2382712
• LogD (pH = 7.4): 0.3761605
• Log P: 1.9387056
• 摩尔折射率: 95.8491 cm^3
• 极化性: 38.019474 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.08
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3